CID 79022065

1-amino-3-(benzenesulfonyl)propan-2-ol

Structural Information

Molecular Formula
C9H13NO3S
SMILES
C1=CC=C(C=C1)S(=O)(=O)CC(CN)O
InChI
InChI=1S/C9H13NO3S/c10-6-8(11)7-14(12,13)9-4-2-1-3-5-9/h1-5,8,11H,6-7,10H2
InChIKey
PULXRKJDACCRKM-UHFFFAOYSA-N
Compound name
1-amino-3-(benzenesulfonyl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.06161 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.06889 145.0
[M+Na]+ 238.05083 151.5
[M-H]- 214.05433 146.7
[M+NH4]+ 233.09543 162.5
[M+K]+ 254.02477 148.3
[M+H-H2O]+ 198.05887 139.2
[M+HCOO]- 260.05981 161.5
[M+CH3COO]- 274.07546 182.4
[M+Na-2H]- 236.03628 148.5
[M]+ 215.06106 145.1
[M]- 215.06216 145.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.